Compound Detail
CHEMBL4457723
BMS-741672 🧪 Phase II
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🧪 Phase II
CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NS(C)(=O)=O)C1
Basic Information
| ChEMBL ID | CHEMBL4457723 |
| Name | BMS-741672 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | PJTGSIKANITYOO-RCOXNQKVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
3
Known Names
1
Indications
1
Mechanisms
Molecular Properties
542.6
MW (Da)
2.84
ALogP
7
HBA
2
HBD
107.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| C-C chemokine receptor type 2 antagonist | ANTAGONIST | C-C chemokine receptor type 2 | ✓ | ✓ |
Indications
Neuralgia
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 6.54 | 6.54 | 287.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.4 | nM | 9.4 | Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins | 30891130 |
| C-C chemokine receptor type 5 | IC50 | = | 287.0 | nM | 6.54 | Antagonist activity at CCR5 (unknown origin) expressed in human HT1080 cells ass... | 30891130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30891130 | 10.1021/acsmedchemlett.8b00439 | ADMET | 2 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | C-C chemokine receptor type 2 | 1 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | C-C chemokine receptor type 5 | 1 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30891130 | 10.1021/acsmedchemlett.8b00439 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine